N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide

• ChemBase ID: 329461
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H37N5O/c1-5-28-13-15-29(16-14-28)18-24(31)27-22-7-6-8-23-21(22)17-26-30(23)20-11-9-19(10-12-20)25(2,3)4/h9-12,17,22H,5-8,13-16,18H2,1-4H3,(H,27,31)
• InChIKey: BVASEXUJNYQHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-ethyl-1-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0464646
• LogD (pH = 7.4): 2.7929852
• Log P: 3.3970482
• Molar Refractivity: 127.4438 cm^3
• Polarizability: 49.529736 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -4.07
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5